! Pwscf input file created with ciftopw.py ! Compound: Cr3Si5 &control calculation = 'bands' prefix = 'Cr3Si5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.9888456975429527 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.1139285385443335 celldm(5) = -0.1139285385443335 celldm(6) = -0.7721429229113331 nat = 16 ntyp = 2 ecutwfc = 80.00000000 ecutrho = 320.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Cr 51.9961 Cr.rel-pbe-oncvpsp.UPF Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 261 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 -0.00000000 0.02000000 1.0 -0.00000000 -0.00000000 0.04000000 1.0 -0.00000000 -0.00000000 0.06000000 1.0 -0.00000000 -0.00000000 0.08000000 1.0 0.00000000 -0.00000000 0.10000000 1.0 -0.00000000 -0.00000000 0.12000000 1.0 0.00000000 -0.00000000 0.14000000 1.0 -0.00000000 -0.00000000 0.16000000 1.0 -0.00000000 -0.00000000 0.18000000 1.0 0.00000000 -0.00000000 0.20000000 1.0 -0.00000000 -0.00000000 0.22000000 1.0 -0.00000000 -0.00000000 0.24000000 1.0 0.00000000 -0.00000000 0.26000000 1.0 0.00000000 -0.00000000 0.28000000 1.0 -0.00000000 0.00000000 0.30000000 1.0 -0.00000000 -0.00000000 0.32000000 1.0 -0.00000000 -0.00000000 0.34000000 1.0 -0.00000000 -0.00000000 0.36000000 1.0 0.00000000 -0.00000000 0.38000000 1.0 0.00000000 -0.00000000 0.40000000 1.0 -0.00000000 -0.00000000 0.42000000 1.0 -0.00000000 -0.00000000 0.44000000 1.0 -0.00000000 -0.00000000 0.46000000 1.0 -0.00000000 -0.00000000 0.48000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 -0.02000000 0.02000000 0.50000000 1.0 -0.04000000 0.04000000 0.50000000 1.0 -0.06000000 0.06000000 0.50000000 1.0 -0.08000000 0.08000000 0.50000000 1.0 -0.10000000 0.10000000 0.50000000 1.0 -0.12000000 0.12000000 0.50000000 1.0 -0.14000000 0.14000000 0.50000000 1.0 -0.16000000 0.16000000 0.50000000 1.0 -0.18000000 0.18000000 0.50000000 1.0 -0.20000000 0.20000000 0.50000000 1.0 -0.22000000 0.22000000 0.50000000 1.0 -0.24000000 0.24000000 0.50000000 1.0 -0.26000000 0.26000000 0.50000000 1.0 -0.28000000 0.28000000 0.50000000 1.0 -0.30000000 0.30000000 0.50000000 1.0 -0.32000000 0.32000000 0.50000000 1.0 -0.34000000 0.34000000 0.50000000 1.0 -0.36000000 0.36000000 0.50000000 1.0 -0.38000000 0.38000000 0.50000000 1.0 -0.40000000 0.40000000 0.50000000 1.0 -0.42000000 0.42000000 0.50000000 1.0 -0.44000000 0.44000000 0.50000000 1.0 -0.46000000 0.46000000 0.50000000 1.0 -0.48000000 0.48000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.48571429 0.48571429 0.48571429 1.0 -0.47142857 0.47142857 0.47142857 1.0 -0.45714286 0.45714286 0.45714286 1.0 -0.44285714 0.44285714 0.44285714 1.0 -0.42857143 0.42857143 0.42857143 1.0 -0.41428571 0.41428571 0.41428571 1.0 -0.40000000 0.40000000 0.40000000 1.0 -0.38571429 0.38571429 0.38571429 1.0 -0.37142857 0.37142857 0.37142857 1.0 -0.35714286 0.35714286 0.35714286 1.0 -0.34285714 0.34285714 0.34285714 1.0 -0.32857143 0.32857143 0.32857143 1.0 -0.31428571 0.31428571 0.31428571 1.0 -0.30000000 0.30000000 0.30000000 1.0 -0.28571429 0.28571429 0.28571429 1.0 -0.27142857 0.27142857 0.27142857 1.0 -0.25714286 0.25714286 0.25714286 1.0 -0.24285714 0.24285714 0.24285714 1.0 -0.22857143 0.22857143 0.22857143 1.0 -0.21428571 0.21428571 0.21428571 1.0 -0.20000000 0.20000000 0.20000000 1.0 -0.18571429 0.18571429 0.18571429 1.0 -0.17142857 0.17142857 0.17142857 1.0 -0.15714286 0.15714286 0.15714286 1.0 -0.14285714 0.14285714 0.14285714 1.0 -0.12857143 0.12857143 0.12857143 1.0 -0.11428571 0.11428571 0.11428571 1.0 -0.10000000 0.10000000 0.10000000 1.0 -0.08571429 0.08571429 0.08571429 1.0 -0.07142857 0.07142857 0.07142857 1.0 -0.05714286 0.05714286 0.05714286 1.0 -0.04285714 0.04285714 0.04285714 1.0 -0.02857143 0.02857143 0.02857143 1.0 -0.01428571 0.01428571 0.01428571 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00730904 0.00730904 -0.00730904 1.0 0.01461807 0.01461807 -0.01461807 1.0 0.02192711 0.02192711 -0.02192711 1.0 0.02923615 0.02923615 -0.02923615 1.0 0.03654518 0.03654518 -0.03654518 1.0 0.04385422 0.04385422 -0.04385422 1.0 0.05116326 0.05116326 -0.05116326 1.0 0.05847229 0.05847229 -0.05847229 1.0 0.06578133 0.06578133 -0.06578133 1.0 0.07309037 0.07309037 -0.07309037 1.0 0.08039940 0.08039940 -0.08039940 1.0 0.08770844 0.08770844 -0.08770844 1.0 0.09501748 0.09501748 -0.09501748 1.0 0.10232651 0.10232651 -0.10232651 1.0 0.10963555 0.10963555 -0.10963555 1.0 0.11694459 0.11694459 -0.11694459 1.0 0.12425362 0.12425362 -0.12425362 1.0 0.13156266 0.13156266 -0.13156266 1.0 0.13887169 0.13887169 -0.13887169 1.0 0.14618073 0.14618073 -0.14618073 1.0 0.15348977 0.15348977 -0.15348977 1.0 0.16079880 0.16079880 -0.16079880 1.0 0.16810784 0.16810784 -0.16810784 1.0 0.17541688 0.17541688 -0.17541688 1.0 0.18272591 0.18272591 -0.18272591 1.0 0.19003495 0.19003495 -0.19003495 1.0 0.19734399 0.19734399 -0.19734399 1.0 0.20465302 0.20465302 -0.20465302 1.0 0.21196206 0.21196206 -0.21196206 1.0 0.21927110 0.21927110 -0.21927110 1.0 0.22658013 0.22658013 -0.22658013 1.0 0.23388917 0.23388917 -0.23388917 1.0 0.24119821 0.24119821 -0.24119821 1.0 0.24850724 0.24850724 -0.24850724 1.0 0.25581628 0.25581628 -0.25581628 1.0 0.26312532 0.26312532 -0.26312532 1.0 0.27043435 0.27043435 -0.27043435 1.0 0.27774339 0.27774339 -0.27774339 1.0 0.28505243 0.28505243 -0.28505243 1.0 0.29236146 0.29236146 -0.29236146 1.0 0.29967050 0.29967050 -0.29967050 1.0 0.30697954 0.30697954 -0.30697954 1.0 0.31428857 0.31428857 -0.31428857 1.0 0.31428857 0.31428857 -0.31428857 1.0 0.31181593 0.31181593 -0.29258517 1.0 0.30934330 0.30934330 -0.27088176 1.0 0.30687066 0.30687066 -0.24917835 1.0 0.30439802 0.30439802 -0.22747495 1.0 0.30192539 0.30192539 -0.20577154 1.0 0.29945275 0.29945275 -0.18406813 1.0 0.29698011 0.29698011 -0.16236473 1.0 0.29450747 0.29450747 -0.14066132 1.0 0.29203484 0.29203484 -0.11895791 1.0 0.28956220 0.28956220 -0.09725451 1.0 0.28708956 0.28708956 -0.07555110 1.0 0.28461692 0.28461692 -0.05384769 1.0 0.28214429 0.28214429 -0.03214429 1.0 0.27967165 0.27967165 -0.01044088 1.0 0.27719901 0.27719901 0.01126253 1.0 0.27472637 0.27472637 0.03296593 1.0 0.27225374 0.27225374 0.05466934 1.0 0.26978110 0.26978110 0.07637275 1.0 0.26730846 0.26730846 0.09807615 1.0 0.26483582 0.26483582 0.11977956 1.0 0.26236319 0.26236319 0.14148297 1.0 0.25989055 0.25989055 0.16318637 1.0 0.25741791 0.25741791 0.18488978 1.0 0.25494527 0.25494527 0.20659319 1.0 0.25247264 0.25247264 0.22829659 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.23611111 0.26388889 0.23611111 1.0 0.22222222 0.27777778 0.22222222 1.0 0.20833333 0.29166667 0.20833333 1.0 0.19444444 0.30555556 0.19444444 1.0 0.18055556 0.31944444 0.18055556 1.0 0.16666667 0.33333333 0.16666667 1.0 0.15277778 0.34722222 0.15277778 1.0 0.13888889 0.36111111 0.13888889 1.0 0.12500000 0.37500000 0.12500000 1.0 0.11111111 0.38888889 0.11111111 1.0 0.09722222 0.40277778 0.09722222 1.0 0.08333333 0.41666667 0.08333333 1.0 0.06944444 0.43055556 0.06944444 1.0 0.05555556 0.44444444 0.05555556 1.0 0.04166667 0.45833333 0.04166667 1.0 0.02777778 0.47222222 0.02777778 1.0 0.01388889 0.48611111 0.01388889 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 -0.01571443 0.50928557 0.01571443 1.0 -0.03142886 0.51857114 0.03142886 1.0 -0.04714329 0.52785671 0.04714329 1.0 -0.06285771 0.53714229 0.06285771 1.0 -0.07857214 0.54642786 0.07857214 1.0 -0.09428657 0.55571343 0.09428657 1.0 -0.11000100 0.56499900 0.11000100 1.0 -0.12571543 0.57428457 0.12571543 1.0 -0.14142986 0.58357014 0.14142986 1.0 -0.15714429 0.59285571 0.15714429 1.0 -0.17285871 0.60214129 0.17285871 1.0 -0.18857314 0.61142686 0.18857314 1.0 -0.20428757 0.62071243 0.20428757 1.0 -0.22000200 0.62999800 0.22000200 1.0 -0.23571643 0.63928357 0.23571643 1.0 -0.25143086 0.64856914 0.25143086 1.0 -0.26714529 0.65785471 0.26714529 1.0 -0.28285972 0.66714028 0.28285972 1.0 -0.29857414 0.67642586 0.29857414 1.0 -0.31428857 0.68571143 0.31428857 1.0 -0.31428857 0.68571143 0.31428857 1.0 -0.32143132 0.67856868 0.32143132 1.0 -0.32857407 0.67142593 0.32857407 1.0 -0.33571681 0.66428319 0.33571681 1.0 -0.34285956 0.65714044 0.34285956 1.0 -0.35000231 0.64999769 0.35000231 1.0 -0.35714506 0.64285494 0.35714506 1.0 -0.36428780 0.63571220 0.36428780 1.0 -0.37143055 0.62856945 0.37143055 1.0 -0.37857330 0.62142670 0.37857330 1.0 -0.38571604 0.61428396 0.38571604 1.0 -0.39285879 0.60714121 0.39285879 1.0 -0.40000154 0.59999846 0.40000154 1.0 -0.40714429 0.59285571 0.40714429 1.0 -0.41428703 0.58571297 0.41428703 1.0 -0.42142978 0.57857022 0.42142978 1.0 -0.42857253 0.57142747 0.42857253 1.0 -0.43571528 0.56428472 0.43571528 1.0 -0.44285802 0.55714198 0.44285802 1.0 -0.45000077 0.54999923 0.45000077 1.0 -0.45714352 0.54285648 0.45714352 1.0 -0.46428626 0.53571374 0.46428626 1.0 -0.47142901 0.52857099 0.47142901 1.0 -0.47857176 0.52142824 0.47857176 1.0 -0.48571451 0.51428549 0.48571451 1.0 -0.49285725 0.50714275 0.49285725 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 0.00735294 0.00735294 0.49264706 1.0 0.01470588 0.01470588 0.48529412 1.0 0.02205882 0.02205882 0.47794118 1.0 0.02941176 0.02941176 0.47058824 1.0 0.03676471 0.03676471 0.46323529 1.0 0.04411765 0.04411765 0.45588235 1.0 0.05147059 0.05147059 0.44852941 1.0 0.05882353 0.05882353 0.44117647 1.0 0.06617647 0.06617647 0.43382353 1.0 0.07352941 0.07352941 0.42647059 1.0 0.08088235 0.08088235 0.41911765 1.0 0.08823529 0.08823529 0.41176471 1.0 0.09558824 0.09558824 0.40441176 1.0 0.10294118 0.10294118 0.39705882 1.0 0.11029412 0.11029412 0.38970588 1.0 0.11764706 0.11764706 0.38235294 1.0 0.12500000 0.12500000 0.37500000 1.0 0.13235294 0.13235294 0.36764706 1.0 0.13970588 0.13970588 0.36029412 1.0 0.14705882 0.14705882 0.35294118 1.0 0.15441176 0.15441176 0.34558824 1.0 0.16176471 0.16176471 0.33823529 1.0 0.16911765 0.16911765 0.33088235 1.0 0.17647059 0.17647059 0.32352941 1.0 0.18382353 0.18382353 0.31617647 1.0 0.19117647 0.19117647 0.30882353 1.0 0.19852941 0.19852941 0.30147059 1.0 0.20588235 0.20588235 0.29411765 1.0 0.21323529 0.21323529 0.28676471 1.0 0.22058824 0.22058824 0.27941176 1.0 0.22794118 0.22794118 0.27205882 1.0 0.23529412 0.23529412 0.26470588 1.0 0.24264706 0.24264706 0.25735294 1.0 0.25000000 0.25000000 0.25000000 1.0